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Title: Materials Data on Li3AlF6 by Materials Project

Abstract

Li3AlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.46 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AlF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ andmore » one Al3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3AlF6; Al-F-Li
OSTI Identifier:
1269121
DOI:
10.17188/1269121

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3AlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269121.
Persson, Kristin, & Project, Materials. Materials Data on Li3AlF6 by Materials Project. United States. doi:10.17188/1269121.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3AlF6 by Materials Project". United States. doi:10.17188/1269121. https://www.osti.gov/servlets/purl/1269121. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269121,
title = {Materials Data on Li3AlF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3AlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.46 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AlF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Al3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Al3+ atom.},
doi = {10.17188/1269121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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